#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011589.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011589
loop_
_publ_author_name
'Combs, Robert A.'
'Farmer, J. Matt'
'Kautz, Jason A.'
_publ_section_title
;
 A cyanide-bridged bimetallic complex,
 [CrPr(CN)₆(C₃H₇NO)₄(H₂O)₃]·H₂O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1420
_journal_page_last               1422
_journal_paper_doi               10.1107/S010827010001204X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[CrPr(CN)6 (C3 H7 NO )4 (H2 O)3 ] , H2 O'
_chemical_formula_moiety         'C18 H36 Cr N10 O8 Pr , H2 O'
_chemical_formula_sum            'C18 H36 Cr N10 O8 Pr'
_chemical_formula_weight         713.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.121(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.940(3)
_cell_length_b                   8.9381(8)
_cell_length_c                   19.8691(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      20
_cell_volume                     3167.8(7)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 Software (Harms, 1993)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-5/3θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0160
_diffrn_reflns_av_sigmaI/netI    .0140
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5760
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        10.49
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  .4735
_exptl_absorpt_correction_T_min  .2923
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL/PC; Sheldrick, 1995)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          .85
_exptl_crystal_size_mid          .54
_exptl_crystal_size_min          .46
_refine_diff_density_max         .561
_refine_diff_density_min         -.899
_refine_ls_extinction_coef       .00086(12)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          .0306
_refine_ls_R_factor_gt           .0266
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0338P)²+6.8116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0706
_reflns_number_gt                5024
_reflns_number_total             5538
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bj1006.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3167.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011589
_cod_database_fobs_code          2011589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Pr .477391(9) .085770(19) .230371(8) .01634(8) Uani d . 1 . . Pr
Cr .28568(3) -.24801(5) .03717(2) .01519(12) Uani d . 1 . . Cr
C1 .19854(19) -.2099(4) .09530(16) .0226(7) Uani d . 1 . . C
N1 .14922(18) -.1898(4) .12633(16) .0339(7) Uani d . 1 . . N
C2 .37116(19) -.2865(4) -.02230(17) .0233(7) Uani d . 1 . . C
N2 .41806(19) -.3067(4) -.05621(17) .0377(8) Uani d . 1 . . N
C3 .24410(19) -.0810(4) -.02857(17) .0245(7) Uani d . 1 . . C
N3 .2189(2) .0106(4) -.06420(18) .0428(9) Uani d . 1 . . N
C4 .2189(2) -.4044(4) -.01672(18) .0267(8) Uani d . 1 . . C
N4 .1809(2) -.4932(4) -.04397(19) .0460(9) Uani d . 1 . . N
C5 .32883(19) -.4164(4) .10186(17) .0229(7) Uani d . 1 . . C
N5 .35469(18) -.5098(4) .13646(16) .0335(7) Uani d . 1 . . N
C6 .35093(18) -.0975(4) .09671(17) .0217(7) Uani d . 1 . . C
N6 .38655(16) -.0187(3) .13294(15) .0287(7) Uani d . 1 . . N
O11 .55179(14) -.0232(3) .14872(14) .0351(6) Uani d . 1 . . O
C11 .5775(2) -.0745(4) .09799(19) .0306(8) Uani d . 1 . . C
H11 .5993 -.0073 .0702 .037 Uiso calc R 1 . . H
N11 .57641(16) -.2151(3) .08057(15) .0277(7) Uani d . 1 . . N
C12 .5402(3) -.3259(5) .1199(2) .0456(11) Uani d . 1 . . C
H12A .5447 -.4230 .1000 .068 Uiso calc R 1 . . H
H12B .4882 -.3011 .1200 .068 Uiso calc R 1 . . H
H12C .5640 -.3267 .1655 .068 Uiso calc R 1 . . H
C13 .6100(3) -.2673(5) .0210(2) .0450(10) Uani d . 1 . . C
H13A .6035 -.3736 .0166 .068 Uiso calc R 1 . . H
H13B .6625 -.2438 .0259 .068 Uiso calc R 1 . . H
H13C .5860 -.2188 -.0186 .068 Uiso calc R 1 . . H
O21 .60530(14) .1801(3) .25858(14) .0391(7) Uani d . 1 . . O
C21 .6561(2) .2132(6) .2239(2) .0460(11) Uani d . 1 . . C
H21 .6435 .2242 .1776 .055 Uiso calc R 1 . . H
N21 .72590(17) .2338(5) .24719(17) .0433(9) Uani d . 1 . . N
C22 .7837(3) .2695(9) .2040(3) .086(2) Uani d . 1 . . C
H22A .8310 .2796 .2312 .129 Uiso calc R 1 . . H
H22B .7715 .3618 .1807 .129 Uiso calc R 1 . . H
H22C .7869 .1907 .1716 .129 Uiso calc R 1 . . H
C23 .7500(3) .2072(11) .3176(3) .106(3) Uani d . 1 . . C
H23A .8026 .2283 .3264 .159 Uiso calc R 1 . . H
H23B .7409 .1045 .3283 .159 Uiso calc R 1 . . H
H23C .7225 .2711 .3449 .159 Uiso calc R 1 . . H
O31 .37847(14) -.0341(3) .28588(13) .0363(6) Uani d . 1 . . O
C31 .34939(19) -.0869(4) .33510(18) .0277(8) Uani d . 1 . . C
H31 .3490 -.0277 .3736 .033 Uiso calc R 1 . . H
N31 .31953(16) -.2196(3) .33602(14) .0251(6) Uani d . 1 . . N
C32 .3163(3) -.3173(5) .2778(2) .0469(11) Uani d . 1 . . C
H32A .2919 -.4091 .2877 .070 Uiso calc R 1 . . H
H32B .3662 -.3384 .2674 .070 Uiso calc R 1 . . H
H32C .2886 -.2694 .2398 .070 Uiso calc R 1 . . H
C33 .2888(2) -.2756(5) .3965(2) .0400(10) Uani d . 1 . . C
H33A .2684 -.3738 .3877 .060 Uiso calc R 1 . . H
H33B .2499 -.2096 .4081 .060 Uiso calc R 1 . . H
H33C .3279 -.2801 .4334 .060 Uiso calc R 1 . . H
O41 .53320(15) -.1322(3) .29067(14) .0337(6) Uani d . 1 . . O
C41 .5361(2) -.1624(4) .3522(2) .0346(9) Uani d . 1 . . C
H41 .5416 -.0832 .3826 .041 Uiso calc R 1 . . H
N41 .53198(19) -.2976(4) .37693(19) .0424(9) Uani d . 1 . . N
C42 .5365(3) -.3220(7) .4500(3) .0726(18) Uani d . 1 . . C
H42A .5324 -.4271 .4590 .109 Uiso calc R 1 . . H
H42B .4963 -.2696 .4680 .109 Uiso calc R 1 . . H
H42C .5836 -.2855 .4710 .109 Uiso calc R 1 . . H
C43 .5228(4) -.4263(6) .3337(3) .083(2) Uani d . 1 . . C
H43A .5210 -.5148 .3609 .125 Uiso calc R 1 . . H
H43B .5643 -.4330 .3071 .125 Uiso calc R 1 . . H
H43C .4770 -.4173 .3043 .125 Uiso calc R 1 . . H
O51 .49086(14) .1869(3) .34625(13) .0302(6) Uani d D 1 . . O
O61 .48596(14) .2975(3) .15271(13) .0302(6) Uani d D 1 . . O
O71 .37463(15) .2710(3) .23634(13) .0346(6) Uani d D 1 . . O
O91 .89607(14) .7655(3) .06465(14) .0326(6) Uani d D 1 . . O
H51A .4532(19) .228(5) .359(2) .056(15) Uiso d D 1 . . H
H51B .525(2) .217(5) .3748(19) .053(14) Uiso d D 1 . . H
H61A .513(2) .304(5) .1209(17) .046(13) Uiso d D 1 . . H
H61B .4533(19) .359(4) .139(2) .039(12) Uiso d D 1 . . H
H71A .366(2) .339(4) .2076(17) .034(11) Uiso d D 1 . . H
H71B .359(3) .294(5) .2726(15) .052(14) Uiso d D 1 . . H
H91A .871(2) .688(3) .054(2) .044(13) Uiso d D 1 . . H
H91B .8627(18) .830(4) .066(2) .036(12) Uiso d D 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr .3209 .6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 Pr O31 . . 127.51(10) y
O11 Pr O41 . . 77.34(9) y
O31 Pr O41 . . 73.00(9) y
O11 Pr O21 . . 73.82(9) y
O31 Pr O21 . . 139.19(9) y
O41 Pr O21 . . 80.65(10) y
O11 Pr O61 . . 79.20(9) y
O31 Pr O61 . . 136.11(9) y
O41 Pr O61 . . 150.66(9) y
O21 Pr O61 . . 76.06(9) y
O11 Pr O51 . . 140.44(9) y
O31 Pr O51 . . 75.01(9) y
O41 Pr O51 . . 80.79(9) y
O21 Pr O51 . . 70.36(9) y
O61 Pr O51 . . 107.35(9) y
O11 Pr O71 . . 139.97(9) y
O31 Pr O71 . . 72.05(9) y
O41 Pr O71 . . 140.63(8) y
O21 Pr O71 . . 116.11(10) y
O61 Pr O71 . . 67.30(8) y
O51 Pr O71 . . 73.18(9) y
O11 Pr N6 . . 72.46(9) y
O31 Pr N6 . . 75.36(9) y
O41 Pr N6 . . 105.87(10) y
O21 Pr N6 . . 143.11(9) y
O61 Pr N6 . . 83.32(10) y
O51 Pr N6 . . 146.03(9) y
O71 Pr N6 . . 82.19(10) y
C2 Cr C4 . . 90.91(14) ?
C2 Cr C1 . . 178.97(14) ?
C4 Cr C1 . . 88.27(14) ?
C2 Cr C3 . . 89.92(13) ?
C4 Cr C3 . . 90.62(13) ?
C1 Cr C3 . . 89.46(13) ?
C2 Cr C6 . . 91.50(13) ?
C4 Cr C6 . . 176.41(13) ?
C1 Cr C6 . . 89.36(13) ?
C3 Cr C6 . . 92.06(13) ?
C2 Cr C5 . . 89.01(13) ?
C4 Cr C5 . . 89.30(14) ?
C1 Cr C5 . . 91.60(13) ?
C3 Cr C5 . . 178.93(13) ?
C6 Cr C5 . . 88.07(13) ?
N1 C1 Cr . . 178.5(3) y
C1 N1 H51A . 2 110.8(3) ?
N2 C2 Cr . . 178.9(3) y
N3 C3 Cr . . 177.8(3) y
N4 C4 Cr . . 177.0(3) y
N5 C5 Cr . . 177.8(3) y
N6 C6 Cr . . 176.1(3) y
C6 N6 Pr . . 163.5(3) y
C11 O11 Pr . . 167.4(3) y
O11 C11 N11 . . 125.2(4) ?
C11 N11 C12 . . 120.6(3) ?
C11 N11 C13 . . 121.9(3) ?
C12 N11 C13 . . 117.6(3) ?
C21 O21 Pr . . 133.1(3) y
O21 C21 N21 . . 125.2(4) ?
C21 N21 C23 . . 120.0(4) ?
C21 N21 C22 . . 122.9(4) ?
C23 N21 C22 . . 116.9(4) ?
C31 O31 Pr . . 155.0(2) y
O31 C31 N31 . . 124.2(3) ?
C31 N31 C32 . . 121.4(3) ?
C31 N31 C33 . . 121.0(3) ?
C32 N31 C33 . . 117.6(3) ?
C41 O41 Pr . . 128.7(2) y
O41 C41 N41 . . 124.7(4) ?
C41 N41 C43 . . 121.5(4) ?
C41 N41 C42 . . 120.8(4) ?
C43 N41 C42 . . 117.7(4) ?
H51A O51 H51B . . 102(5) ?
H51A O51 Pr . . 117(3) ?
H51B O51 Pr . . 138(3) ?
H51A O51 O91 . 2_645 105(3) ?
Pr O51 O91 . 2_645 135.76(12) ?
H51B O51 N1 . 2 111(3) ?
Pr O51 N1 . 2 108.68(11) ?
O91 O51 N1 2_645 2 113.51(13) ?
H61B O61 H61A . . 99(4) ?
H61B O61 Pr . . 129(3) ?
H61A O61 Pr . . 127(3) ?
H61B O61 N2 . 3_655 103(3) ?
Pr O61 N2 . 3_655 123.67(12) ?
H61A O61 N5 . 1_565 114(3) ?
Pr O61 N5 . 1_565 114.95(11) ?
N2 O61 N5 3_655 1_565 118.13(13) ?
H71B O71 H71A . . 111(4) ?
H71B O71 Pr . . 122(3) ?
H71A O71 Pr . . 123(3) ?
H71B O71 N5 . 1_565 115(3) ?
Pr O71 N5 . 1_565 118.26(11) ?
H71A O71 N1 . 2 122(3) ?
Pr O71 N1 . 2 108.49(11) ?
N5 O71 N1 1_565 2 125.39(14) ?
H91B O91 H91A . . 102(4) ?
H91B O91 N4 . 3_655 105(3) ?
H91A O91 N3 . 3_665 101(3) ?
N4 O91 N3 3_655 3_665 105.17(14) ?
O51 H51A N1 . 2 168.5(15) ?
O51 H51B O91 . 2_645 174.8(15) ?
O61 H61A N2 . 3_655 173.5(15) ?
O61 H61B N5 . 1_565 158.9(15) ?
O71 H71A N5 . 1_565 173.5(15) ?
O71 H71B N1 . 2 161.6(15) ?
O91 H91A N4 . 3_655 169.9(15) ?
O91 H91B N3 . 3_665 177.5(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pr O11 . 2.413(2) y
Pr O31 . 2.435(2) y
Pr O41 . 2.445(2) y
Pr O21 . 2.453(2) y
Pr O61 . 2.457(2) y
Pr O51 . 2.461(2) y
Pr O71 . 2.490(3) y
Pr N6 . 2.569(3) y
Cr C2 . 2.062(3) y
Cr C4 . 2.065(4) y
Cr C1 . 2.069(3) y
Cr C3 . 2.069(4) y
Cr C6 . 2.070(3) y
Cr C5 . 2.074(4) y
C1 N1 . 1.145(4) ?
C2 N2 . 1.147(4) ?
C3 N3 . 1.144(5) ?
C4 N4 . 1.144(5) ?
C5 N5 . 1.148(5) ?
C6 N6 . 1.151(4) ?
O11 C11 . 1.240(4) ?
C11 N11 . 1.303(5) ?
N11 C12 . 1.456(5) ?
N11 C13 . 1.460(5) ?
O21 C21 . 1.236(5) ?
C21 N21 . 1.300(5) ?
N21 C23 . 1.438(7) ?
N21 C22 . 1.450(6) ?
O31 C31 . 1.249(4) ?
C31 N31 . 1.302(5) ?
N31 C32 . 1.445(5) ?
N31 C33 . 1.463(5) ?
O41 C41 . 1.247(5) ?
C41 N41 . 1.310(5) ?
N41 C43 . 1.434(7) ?
N41 C42 . 1.462(6) ?
O51 H51A . .835(19) ?
O51 H51B . .839(19) ?
O61 H61B . .831(19) ?
O61 H61A . .842(19) ?
O71 H71B . .824(19) ?
O71 H71A . .838(19) ?
O91 H91B . .834(19) ?
O91 H91A . .841(19) ?
H51B O91 2_645 1.805(19) ?
H61A N2 3_655 1.873(19) ?
H61B N5 1_565 2.117(19) ?
H71A N5 1_565 1.950(19) ?
H71B N1 2 2.035(19) ?
H91A N4 3_655 1.975(19) ?
H91B N3 3_665 2.040(19) ?
H51A N1 2 2.026(19) ?
O51 N1 2 2.849(4) ?
O61 N2 3_655 2.711(4) ?
O61 N5 1_565 2.908(4) ?
O71 N5 1_565 2.785(4) ?
O71 N1 2 2.828(4) ?
O91 N4 3_655 2.807(4) ?
O91 N3 3_665 2.873(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O51 H51A N1 2 .83(4) 2.03(3) 2.849(4) 169(4) y
O51 H51B O91 2_645 .83(4) 1.81(3) 2.641(3) 174(4) y
O61 H61A N2 3_655 .84(3) 1.88(3) 2.711(4) 173(4) y
O61 H61B N5 1_565 .83(4) 2.12(3) 2.908(4) 159(4) y
O71 H71A N5 1_565 .83(3) 1.95(3) 2.785(4) 174(3) y
O71 H71B N1 2 .83(4) 2.03(3) 2.828(4) 161(5) y
O91 H91A N4 3_655 .84(3) 1.97(3) 2.807(4) 170(4) y
O91 H91B N3 3_665 .83(3) 2.04(3) 2.873(4) 177(4) y
